7-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 635486
• 分子式: C17H16N6O2S
• 平均质量: 368.41294
• 单一同位素质量: 368.10554478
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)c3cnccc3)CC2)c(nns1)CC
• Canonical SMILES: CCc1nnsc1C(=O)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1
• InChI: InChI=1S/C17H16N6O2S/c1-2-12-14(26-22-21-12)17(25)23-7-5-11-13(9-23)19-15(20-16(11)24)10-4-3-6-18-8-10/h3-4,6,8H,2,5,7,9H2,1H3,(H,19,20,24)
• InChIKey: QRVLWWFATQSTSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-2-(pyridin-3-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(4-ethyl-1,2,3-thiadiazol-5-yl)carbonyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.951107
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.54564756
• LogD (pH = 7.4): 0.5368246
• Log P: 0.5474968
• 摩尔折射率: 97.8206 cm^3
• 极化性: 35.626125 Å^3
• 极化表面积: 100.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.43
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 3